N-cyclopropyl-1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 351537
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: n1(c(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccn1c1cccnc1)NC1CC1
• InChI: InChI=1S/C24H33N5O/c30-24(26-20-5-6-20)19-7-15-28(16-8-19)21-9-13-27(14-10-21)18-23-4-2-12-29(23)22-3-1-11-25-17-22/h1-4,11-12,17,19-21H,5-10,13-16,18H2,(H,26,30)
• InChIKey: KTGNLNXTLSOCMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2352278
• LogD (pH = 7.4): -1.015843
• Log P: 1.5607047
• 摩尔折射率: 129.8368 cm^3
• 极化性: 47.12345 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.56
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6